Input 11-vdw_d3.01-gs.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_valgrind_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.892198874000000e+01 | -2.892198874000000e+01 | 1.450000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 2.663589006000000e+01 | 2.663589006000000e+01 | 1.330000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -7.518651770000000e+00 | -7.518651770000000e+00 | 3.760000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 5.035655250000000e+01 | 5.035655249999999e+01 | 5.040000000000000e-13 | 7.105427357601002e-15 | PASS |
| Int[n*v_xc] | -1.014045264000000e+01 | -1.014045264000000e+01 | 5.070000000000000e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | -7.255617240000000e+00 | -7.255617239999999e+00 | 3.630000000000000e-07 | -8.881784197001252e-16 | PASS |
| Correlation energy | -5.656730500000000e-01 | -5.656730500000000e-01 | 2.830000000000000e-07 | 0.000000000000000e+00 | PASS |
| van der Waals energy | -1.836890000000000e-03 | -1.836890000000000e-03 | 9.180000000000000e-08 | -2.168404344971009e-19 | PASS |
| Kinetic energy | 2.099781652000000e+01 | 2.099781652000000e+01 | 1.050000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -1.190891152900000e+02 | -1.190891152900000e+02 | 5.950000000000000e-10 | 1.421085471520200e-14 | PASS |
| Non-local energy | -7.495736530000000e+00 | -7.495736530000000e+00 | 3.750000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 up | -9.274430000000000e-01 | -9.274430000000000e-01 | 4.640000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 up | -7.487500000000000e-01 | -7.487520000000000e-01 | 3.740000000000000e-05 | 1.999999999946489e-06 | PASS |
| Eigenvalue 3 up | -4.886010000000000e-01 | -4.886010000000000e-01 | 2.440000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 up | -4.024740000000000e-01 | -4.024740000000000e-01 | 2.010000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 up | -4.013930000000000e-01 | -4.013930000000000e-01 | 2.010000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 6 up | -3.285460000000000e-01 | -3.285460000000000e-01 | 1.640000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 up | -2.608870000000000e-01 | -2.608870000000000e-01 | 1.300000000000000e-15 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 up | -2.012320000000000e-01 | -2.012320000000000e-01 | 1.010000000000000e-05 | 0.000000000000000e+00 | PASS |
| Force 1 (x) | -9.767784260000001e-03 | -9.767784260000001e-03 | 4.880000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 1 (y) | -2.103872580000000e-03 | -2.103872580000000e-03 | 1.050000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 1 (z) | -6.437499290000000e-03 | -6.437499290000001e-03 | 3.220000000000000e-16 | 8.673617379884035e-19 | PASS |
| Force 2 (x) | -1.483815970000000e-03 | -1.483815970000000e-03 | 1.480000000000000e-17 | 2.168404344971009e-19 | PASS |
| Force 2 (y) | -2.541558330000000e-03 | -2.541558330000000e-03 | 1.270000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 2 (z) | 6.518975360000000e-04 | 6.518975360000000e-04 | 3.260000000000000e-11 | 0.000000000000000e+00 | PASS |
| Force 3 (x) | -1.863928760000000e-03 | -1.863928760000000e-03 | 9.320000000000001e-13 | 2.168404344971009e-19 | PASS |
| Force 3 (y) | 2.028886670000000e-03 | 2.028886670000000e-03 | 1.010000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 3 (z) | 1.727745990000000e-03 | 1.727745990000000e-03 | 8.639999999999999e-11 | 0.000000000000000e+00 | PASS |
| Force 4 (x) | -1.284336250000000e-03 | -1.284336250000000e-03 | 6.420000000000000e-11 | 0.000000000000000e+00 | PASS |
| Force 4 (y) | 6.992614250000000e-04 | 6.992614250000000e-04 | 3.500000000000000e-11 | 0.000000000000000e+00 | PASS |
| Force 4 (z) | 6.159693660000000e-04 | 6.159693660000000e-04 | 3.080000000000000e-11 | 0.000000000000000e+00 | PASS |
| Force 5 (x) | -1.489321590000000e-02 | -1.489321590000000e-02 | 7.450000000000000e-10 | 1.734723475976807e-18 | PASS |
| Force 5 (y) | -3.464663960000000e-03 | -3.464663960000000e-03 | 1.730000000000000e-10 | 4.336808689942018e-19 | PASS |
| Force 5 (z) | 1.159540990000000e-02 | 1.159540990000000e-02 | 5.800000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 6 (x) | 1.680217280000000e-02 | 1.680217280000000e-02 | 8.400000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 6 (y) | 7.836737430000001e-03 | 7.836737430000001e-03 | 3.920000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 6 (z) | -3.904688490000000e-03 | -3.904688490000000e-03 | 1.950000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 7 (x) | 1.366654680000000e-02 | 1.366654680000000e-02 | 6.830000000000000e-10 | -1.734723475976807e-18 | PASS |
| Force 7 (y) | -4.168301300000000e-03 | -4.168301300000001e-03 | 4.170000000000000e-17 | 8.673617379884035e-19 | PASS |
| Force 7 (z) | -1.314561450000000e-02 | -1.314561450000000e-02 | 6.570000000000000e-10 | 0.000000000000000e+00 | PASS |